## ethanol higher energy conformation

 H4 H5 \ | C3 - H6 / O1 - C2 - H8 / \ H9 H7
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

O1 charge=-0.657
C2 charge= 0.320
C3 charge=-0.326
H4 charge= 0.112
H5 charge= 0.112
H6 charge= 0.069
H7 charge=-0.014
H8 charge=-0.014
H9 charge= 0.397
with a dipole moment of 1.74047 Debye

## Bond Lengths:

between O1 and C2: distance=1.449 ang___ between O1 and C3: distance=2.404 ang___
between O1 and H9: distance=0.974 ang___ between C2 and C3: distance=1.525 ang___
between C2 and H7: distance=1.110 ang___ between C2 and H8: distance=1.110 ang___
between C3 and H4: distance=1.103 ang___ between C3 and H5: distance=1.103 ang___
between C3 and H6: distance=1.104 ang___

## Bond Angles:

for C3-C2-O1: angle=107.8 deg___ for H4-C3-C2: angle=110.4 deg___
for H5-C3-C2: angle=110.4 deg___ for H6-C3-C2: angle=110.4 deg___
for H7-C2-O1: angle=110.3 deg___ for H8-C2-O1: angle=110.2 deg___
for H9-O1-C2: angle=108.3 deg___

## Bond Orders (Mulliken):

between O1 and C2: order=0.809___ between O1 and C3: order=-0.064___
between O1 and H9: order=0.869___ between C2 and C3: order=0.816___
between C2 and H7: order=1.002___ between C2 and H8: order=1.002___
between C3 and H4: order=0.982___ between C3 and H5: order=0.982___
between C3 and H6: order=0.987___

## Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for O1-C2 with 1.9962 electrons
__has 66.49% O 1 character in a sp2.56 hybrid
__has 33.51% C 2 character in a s0.88 p3 hybrid

2. A bonding orbital for O1-H9 with 1.9906 electrons
__has 73.07% O 1 character in a s0.79 p3 hybrid
__has 26.93% H 9 character in a s orbital

3. A bonding orbital for C2-C3 with 1.9949 electrons
__has 50.59% C 2 character in a sp2.32 hybrid
__has 49.41% C 3 character in a sp2.57 hybrid

4. A bonding orbital for C2-H7 with 1.9903 electrons
__has 57.22% C 2 character in a s0.94 p3 hybrid
__has 42.78% H 7 character in a s orbital

5. A bonding orbital for C2-H8 with 1.9903 electrons
__has 57.22% C 2 character in a s0.93 p3 hybrid
__has 42.78% H 8 character in a s orbital

6. A bonding orbital for C3-H4 with 1.9921 electrons
__has 59.60% C 3 character in a s0.96 p3 hybrid
__has 40.40% H 4 character in a s orbital

7. A bonding orbital for C3-H5 with 1.9921 electrons
__has 59.60% C 3 character in a s0.96 p3 hybrid
__has 40.40% H 5 character in a s orbital

8. A bonding orbital for C3-H6 with 1.9894 electrons
__has 58.97% C 3 character in a s0.93 p3 hybrid
__has 41.03% H 6 character in a s orbital

12. A lone pair orbital for O1 with 1.9891 electrons

13. A lone pair orbital for O1 with 1.9715 electrons
__made from a p-pi orbital ( 99.96% p)

-With core pairs on: O 1 C 2 C 3 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 13, for O1 with the antibonding acceptor orbital, 104, for C2-H7 is 32.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O1 with the antibonding acceptor orbital, 105, for C2-H8 is 32.8 kJ/mol.

## Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

17 ----- 2.959

16 ----- 2.061
15 ----- 1.906

14 ----- 0.706

13 -^-v- -6.182

12 -^-v- -7.899

11 -^-v- -8.663

10 -^-v- -9.212

9 -^-v- -9.765

8 -^-v- -11.27

7 -^-v- -12.66

6 -^-v- -14.82

5 -^-v- -18.34

4 -^-v- -25.01

3 -^-v- -265.9

2 -^-v- -267.5

1 -^-v- -506.3

## Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -155.0966083701 Hartrees